ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate

C12H16N2O3 — CID 102573973

IUPACethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1C(C)C
InChIInChI=1S/C12H16N2O3/c1-4-17-11(16)6-5-10(15)12-13-7-8-14(12)9(2)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyJCRCPBGYOMFLLX-AATRIKPKSA-N
MW236.27 g/mol
LogP1.77
Rot. Bonds5

About ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate

ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate (PubChem CID 102573973) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate
PubChem CID102573973
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1C(C)C
InChIInChI=1S/C12H16N2O3/c1-4-17-11(16)6-5-10(15)12-13-7-8-14(12)9(2)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyJCRCPBGYOMFLLX-AATRIKPKSA-N
XLogP1.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-Isopropyl-1H-imidazol-2-yl)but-2-en-1-one
CID 11499311
(e)-1-(1-Methyl-1h-imidazol-2-yl)but-2-en-1-one
CID 11845347
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-penten-1-one
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ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
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(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-deutero-2-penten-1-one
CID 46856531
ethyl (E)-8-imidazol-1-yloct-2-enoate
CID 12870479
(E)-1-(3-ethoxycarbonyl-1,1-dimethyl-2-propenyl)imidazole
CID 12870481
methyl (2E,4E)-7-imidazol-1-yl-6-methylhepta-2,4-dienoate
CID 20285403
methyl (2E,4E)-7-imidazol-1-ylocta-2,4-dienoate
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Ethyl 8-imidazol-1-yloct-2-enoate
CID 53679198
Methyl 7-imidazol-1-yl-6-methylhepta-2,4-dienoate
CID 54050747
Ethyl 4-imidazol-1-yl-4-methylpent-2-enoate
CID 54052832

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate (CID 102573973) is ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate is CCOC(=O)/C=C/C(=O)c1nccn1C(C)C.
What is the InChIKey of ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate?
The InChIKey is JCRCPBGYOMFLLX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-17-11(16)6-5-10(15)12-13-7-8-14(12)9(2)3/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate?
ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate is sourced from PubChem (CID 102573973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).